MMsINC Database Search


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MMsINC code: MMs02687157

Type: Neutral
Formula: C₂₀H₁₉ClN₂

SMILES:

Clc1cc(ccc1)/C(=C\c1cc(C)c(N2CCCC2)cc1)/C#N

InChI:

InChI=1/C20H19ClN2/c1-15-11-16(7-8-20(15)23-9-2-3-10-23)12-18(14-22)17-5-4-6-19(21)13-17/h4-8,11-13H,2-3,9-10H2,1H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.62 kcal/mol

Physical Properties
Molecular Weight: 322.839 g/mol	logS: -5.39367	SlogP: 5.3128	Reactive groups: 0

Topological Properties
Globularity: 0.163321	Sterimol/B1: 2.12911	Sterimol/B2: 4.46425	Sterimol/B3: 4.49617
Sterimol/B4: 8.24119	Sterimol/L: 14.3875

Surface and Volume Properties
Accessible surface: 567.097	Positive charged surface: 330.64	Negative charged surface: 236.457	Volume: 320.875
Hydrophobic surface: 478.64	Hydrophilic surface: 88.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.